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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -5142.4194688 | -5142.8007952 | 0.3813264 | 0.0000000 | 5142.8007952 | ||||||
cm-1 | 179.3 | 159.7 | 19.6 | ||||||||
eV | -139932.350 | 0.022 | -139932.328 | -139942.727 | 0.020 | -139942.707 | 10.376 | 0.002 | 10.379 | 0.000 | 139942.727 |